CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189843 (2531976)

Formula C₁₈H₁₉F₃N₂O₄S

MW 416.42

InChIKey QSMFUPUBLYCUPX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 5.1768

PSA 92.88

MR 100.189

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.59521

PM7_Total_Energy_ev -5595.22858

PM7_Electronic_Energy_ev -41838.38243

PM7_Dipole_Debye 8.62811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 389.75

PM7_COSMO_Volue_cubic_ang 460.49

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.0767088449848026

OPENEYE_Name 2-(ethylsulfonylamino)-5-methyl-~{N}-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide

SMILES c1ccc(c(c1)NC(=O)c2cc(ccc2NS(=O)(=O)CC)C)OCC(F)(F)F

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1C(=O)Nc1ccccc1OCC(F)(F)F)C

InChI 1/C18H19F3N2O4S/c1-3-28(25,26)23-14-9-8-12(2)10-13(14)17(24)22-15-6-4-5-7-16(15)27-11-18(19,20)21/h4-10,23H,3,11H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C18H19F3N2O4S/c1-3-28(25,26)23-14-9-8-12(2)10-13(14)17(24)22-15-6-4-5-7-16(15)27-11-18(19,20)21/h4-10,23H,3,11H2,1-2H3,(H,22,24)

AuxInfo 1/1/N:15,14,17,1,2,4,6,3,5,7,16,9,8,10,11,12,13,18,25,26,27,19,20,21,22,23,24,28/E:(19,20,21)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s7;s3d7;s5d8;d4;d6s11;s8;s9;;;s15;s16;s11s13;s10;d13;;;s12s16;s18;s18;s18;s17s20d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;5.8616,3.3578,0;.8675,.4975,0;4.994,3.8655,0;-.8675,1.5027,0;4.9852,1.8604,0;4.1177,2.3681,0;5.8528,2.3578,0;4.1177,3.3733,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;6.7158,1.8527,0;2.625,7.2571,0;-.866,3.5104,0;2.6191,6.2572,0;-1.7321,4.0104,0;1.735,2.0001,0;2.6073,4.2572,0;2.5966,.4976,0;1.6132,5.2631,0;3.6132,5.2513,0;0,3.0104,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;2.6132,5.2572,0;0,-.5,0;-1.3001,.2469,0;6.2964,3.6046,0;1.3001,.2469,0;4.9984,4.3655,0;-1.3012,1.7514,0;4.983,1.3604,0;6.4633,1.4212,0;6.9684,2.2842,0;7.1473,1.6001,0;3.125,7.2542,0;2.125,7.2601,0;2.628,7.7571,0;-.616,3.9434,0;-1.116,3.0774,0;2.1191,6.2601,0;3.1191,6.2542,0;1.7365,2.5001,0;2.1728,4.0097,0;

Duplicates CHEMBL5189843

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189843.sdf

Formula	C₁₈H₁₉F₃N₂O₄S
MW	416.42
InChIKey	QSMFUPUBLYCUPX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	5.1768
PSA	92.88
MR	100.189
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.59521
PM7_Total_Energy_ev	-5595.22858
PM7_Electronic_Energy_ev	-41838.38243
PM7_Dipole_Debye	8.62811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	389.75
PM7_COSMO_Volue_cubic_ang	460.49
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.0767088449848026
OPENEYE_Name	2-(ethylsulfonylamino)-5-methyl-~{N}-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILES	c1ccc(c(c1)NC(=O)c2cc(ccc2NS(=O)(=O)CC)C)OCC(F)(F)F
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1C(=O)Nc1ccccc1OCC(F)(F)F)C
InChI	1/C18H19F3N2O4S/c1-3-28(25,26)23-14-9-8-12(2)10-13(14)17(24)22-15-6-4-5-7-16(15)27-11-18(19,20)21/h4-10,23H,3,11H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C18H19F3N2O4S/c1-3-28(25,26)23-14-9-8-12(2)10-13(14)17(24)22-15-6-4-5-7-16(15)27-11-18(19,20)21/h4-10,23H,3,11H2,1-2H3,(H,22,24)
AuxInfo	1/1/N:15,14,17,1,2,4,6,3,5,7,16,9,8,10,11,12,13,18,25,26,27,19,20,21,22,23,24,28/E:(19,20,21)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s7;s3d7;s5d8;d4;d6s11;s8;s9;;;s15;s16;s11s13;s10;d13;;;s12s16;s18;s18;s18;s17s20d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;5.8616,3.3578,0;.8675,.4975,0;4.994,3.8655,0;-.8675,1.5027,0;4.9852,1.8604,0;4.1177,2.3681,0;5.8528,2.3578,0;4.1177,3.3733,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;6.7158,1.8527,0;2.625,7.2571,0;-.866,3.5104,0;2.6191,6.2572,0;-1.7321,4.0104,0;1.735,2.0001,0;2.6073,4.2572,0;2.5966,.4976,0;1.6132,5.2631,0;3.6132,5.2513,0;0,3.0104,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;2.6132,5.2572,0;0,-.5,0;-1.3001,.2469,0;6.2964,3.6046,0;1.3001,.2469,0;4.9984,4.3655,0;-1.3012,1.7514,0;4.983,1.3604,0;6.4633,1.4212,0;6.9684,2.2842,0;7.1473,1.6001,0;3.125,7.2542,0;2.125,7.2601,0;2.628,7.7571,0;-.616,3.9434,0;-1.116,3.0774,0;2.1191,6.2601,0;3.1191,6.2542,0;1.7365,2.5001,0;2.1728,4.0097,0;
Duplicates	CHEMBL5189843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189843.sdf